Gaussian 09 GINC-KIMIK2065 CBGUSER 000292652 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 214.1552999999999 0 1 AuxInfo=1/0/N:17,16,13,15,6,4,11,12,9,10,5,7,8,14,3,2,1/CRV:3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:34OO1NCC3CC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s7;s6;s3s5;s7;s8;s11;s1s2s9;s12s13;s1;s16;s4;s4;s6;s6;s9;s9;s10;s3;s11;s12;s13;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18055.inp" -scrdir="/scratch/" chk=000292652.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292652 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 9 9 9 10 11 11 12 12 13 13 15 16 16 16 17 17 17 14 16 14 8 10 25 5 6 18 19 7 10 9 20 21 8 11 12 14 22 23 24 13 26 15 27 15 28 29 17 30 31 32 33 34 1.3757 1.4701 1.2097 1.4034 1.4138 0.999 1.4856 1.5383 1.1128 1.1077 1.4462 1.3861 1.531 1.1131 1.1066 1.4353 1.4078 1.4107 1.5036 1.1116 1.1121 1.0741 1.384 1.0944 1.3834 1.0834 1.4204 1.0879 1.0893 1.5133 1.1034 1.1036 1.0965 1.0988 1.0987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 14 8 8 10 5 5 5 6 6 18 4 4 7 4 4 4 9 9 20 5 5 8 3 3 7 6 6 6 14 14 22 3 3 5 7 7 13 8 8 15 11 11 15 1 1 2 12 12 13 1 1 1 17 17 30 16 16 16 32 32 33 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 10 25 25 6 18 19 18 19 19 7 10 10 9 20 21 20 21 21 8 11 11 7 12 12 14 22 23 22 23 23 5 24 24 13 26 26 15 27 27 15 28 28 2 9 9 13 29 29 17 30 31 30 31 31 32 33 34 33 34 34 117.1409 108.4218 126.1338 125.4441 111.0323 108.6767 111.095 110.1282 110.1681 105.5898 124.9094 127.5105 107.5779 112.2288 109.6668 109.8294 109.4231 109.7832 105.7 107.0083 133.7247 119.2669 107.649 130.4157 121.9353 111.1306 111.2051 110.353 110.2609 108.4613 105.2361 109.3428 121.3047 129.3523 118.5882 119.8795 121.5318 117.035 121.0498 121.9153 121.4442 119.9715 118.5843 121.33 108.5795 130.0876 121.7302 119.8154 118.4543 103.9559 107.6243 107.6091 113.6518 113.644 109.846 111.2297 111.3879 111.4102 107.9925 108.0119 106.6032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 16 16 14 14 14 10 10 25 25 8 8 25 25 6 6 18 18 19 19 5 5 5 18 18 18 19 19 19 4 4 10 10 4 4 7 7 4 4 4 20 20 20 21 21 21 5 5 11 11 5 5 8 8 3 3 7 7 6 6 22 22 23 23 7 7 26 26 8 8 27 27 11 11 28 28 1 1 1 30 30 30 31 31 31 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 14 14 16 16 16 8 8 8 8 10 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 9 9 9 9 9 9 9 9 9 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 2 9 17 30 31 7 12 7 12 5 24 5 24 7 10 7 10 7 10 9 20 21 9 20 21 9 20 21 8 11 8 11 3 24 3 24 14 22 23 14 22 23 14 22 23 3 12 3 12 13 26 13 26 15 27 15 27 1 2 1 2 1 2 15 28 15 28 13 29 13 29 12 29 12 29 32 33 34 32 33 34 32 33 34 -0.5137 178.9259 179.7974 -59.3597 58.9708 0.0079 179.9739 179.81 -0.2239 0.0833 179.9728 -179.7205 0.169 -69.6027 111.0118 51.6728 -127.7127 167.424 -11.9615 159.51 37.6696 -78.0746 39.0905 -82.7499 161.5059 -76.9842 161.1754 45.4312 -179.3469 0.8048 0.1418 -179.7065 179.3321 -0.5458 -0.1393 179.9828 -71.7275 51.5138 167.9101 50.2518 173.4932 -70.1105 165.8309 -70.9278 45.4685 -0.0912 179.9392 179.7831 -0.1864 -179.9944 0.2734 0.1718 -179.5603 -179.8955 0.0984 0.0664 -179.9397 151.1642 -29.4614 27.3831 -153.2425 -87.3607 92.0137 -0.0478 -179.9695 179.6798 -0.242 0.0631 -179.9844 -179.9308 0.0217 -0.0744 179.9725 179.8484 -0.1047 -179.9721 -59.4391 59.4549 63.3206 -176.1463 -57.2523 -63.2871 57.246 176.14 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 190 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 47379 LenC2= 8259 LenP2D= 26883. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.93D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00269 0.00384 0.00519 0.00591 0.00817 0.01447 0.01579 0.01710 0.01769 0.01939 0.01975 0.02016 0.02038 0.02073 0.02127 0.02152 0.02196 0.03132 0.03492 0.03835 0.04249 0.04316 0.04468 0.04820 0.05202 0.05403 0.05416 0.05634 0.05666 0.05816 0.08380 0.09516 0.09599 0.11116 0.12241 0.12953 0.13173 0.13506 0.15339 0.15920 0.15996 0.15999 0.16001 0.16001 0.16011 0.16029 0.16198 0.20784 0.21636 0.22030 0.22063 0.22525 0.22725 0.22877 0.23046 0.24174 0.24517 0.24849 0.26015 0.27493 0.29036 0.30681 0.31199 0.32073 0.32252 0.32307 0.32399 0.32555 0.32910 0.33032 0.33293 0.33322 0.33819 0.33976 0.34028 0.34326 0.34595 0.34924 0.35092 0.35354 0.35655 0.36741 0.37109 0.38200 0.41422 0.41744 0.42553 0.43220 0.43805 0.46566 0.47083 0.47176 0.48223 0.49170 0.84969 RFO step: Lambda=-6.27547242D-08. 1 2 3 0.00194748 0.00000184 0.00000000 0.00000082 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.63976 2.82935 2.37024 2.64641 2.65783 1.92192 2.85056 2.93977 2.09379 2.09320 2.75121 2.63454 2.91286 2.08739 2.09073 2.72106 2.68655 2.67001 2.87831 2.09067 2.09457 2.05787 2.66176 2.07207 2.66478 2.07136 2.69778 2.07089 2.07130 2.88200 2.08850 2.08818 2.08873 2.08516 2.08518 2.02790 1.90443 2.19018 2.18848 1.96843 1.90332 1.92613 1.89117 1.90587 1.86577 2.19234 2.23191 1.85885 1.97034 1.90439 1.90590 1.90420 1.90981 1.86631 1.87736 2.32490 2.08087 1.86856 2.27948 2.13513 1.96585 1.95267 1.93062 1.89196 1.86857 1.84846 1.91557 2.11055 2.25706 2.07033 2.10287 2.10998 2.04740 2.12565 2.11013 2.11616 2.08867 2.07835 2.14172 1.93131 2.21001 2.11647 2.08367 2.08304 1.86290 1.89007 1.88975 1.96586 1.96660 1.88595 1.91657 1.93604 1.93624 1.89129 1.89127 1.89121 -0.01580 3.10889 3.13240 -1.02999 1.01090 0.00161 -3.13370 3.12887 -0.00644 -0.00273 3.13612 -3.13000 0.00885 -1.23935 1.88683 0.86247 -2.29454 2.90700 -0.25001 2.94452 0.82418 -1.21009 0.83575 -1.28459 2.96432 -1.19051 2.97234 0.93806 3.12727 -0.02504 -0.00163 3.12925 -3.12587 0.01877 0.00265 -3.13589 -1.24163 0.89488 2.95121 0.87882 3.01533 -1.21153 2.91519 -1.23149 0.82484 0.00002 3.13597 -3.13263 0.00332 -3.13194 0.00717 -0.00205 3.13706 3.13316 -0.00696 -0.00133 -3.14144 2.91572 -0.24360 0.74541 -2.41390 -1.24158 1.88229 -0.00104 3.14053 -3.14014 0.00143 -0.00186 -3.14152 3.13827 -0.00140 0.00311 -3.14041 -3.13847 0.00120 3.14037 -1.05273 1.05019 1.06835 -3.12476 -1.02184 -1.07076 1.01932 3.12224 -0.00003 0.00002 0.00003 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00007 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00022 -0.00011 0.00000 0.00003 -0.00004 -0.00001 -0.00001 -0.00001 0.00004 0.00000 -0.00004 0.00003 0.00007 0.00000 -0.00002 0.00001 0.00003 0.00000 -0.00005 -0.00005 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00011 0.00000 -0.00003 0.00004 0.00007 0.00006 -0.00013 0.00007 -0.00005 -0.00004 0.00025 -0.00025 0.00000 -0.00004 0.00017 -0.00002 -0.00015 0.00005 0.00000 0.00000 0.00004 -0.00004 -0.00001 -0.00001 0.00002 -0.00019 0.00011 -0.00015 0.00012 -0.00007 0.00019 0.00000 0.00006 -0.00006 0.00003 0.00003 -0.00006 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00002 0.00006 -0.00004 -0.00001 -0.00004 -0.00009 0.00000 0.00000 0.00001 0.00002 0.00006 -0.00012 -0.00043 -0.00060 -0.00063 -0.00063 -0.00012 0.00002 -0.00003 0.00011 0.00005 0.00019 -0.00004 0.00010 0.00125 0.00166 0.00143 0.00184 0.00135 0.00176 0.00008 0.00019 0.00011 -0.00009 0.00001 -0.00007 -0.00006 0.00004 -0.00004 0.00021 0.00004 -0.00012 -0.00030 -0.00030 -0.00046 0.00005 -0.00011 -0.00028 -0.00018 0.00003 -0.00020 -0.00010 0.00011 -0.00027 -0.00016 0.00005 0.00015 0.00002 0.00030 0.00017 0.00005 -0.00013 -0.00014 -0.00033 -0.00022 -0.00015 -0.00006 0.00001 -0.00181 -0.00213 -0.00191 -0.00223 -0.00215 -0.00248 0.00002 0.00004 0.00020 0.00023 -0.00007 -0.00005 -0.00014 -0.00012 0.00009 0.00008 0.00007 0.00005 -0.00006 -0.00010 -0.00002 -0.00007 -0.00011 -0.00003 0.00002 -0.00002 0.00006 -0.00010 0.00007 0.00002 0.00002 -0.00001 0.00001 0.00004 -0.00006 0.00001 0.00000 -0.00002 -0.00003 0.00003 -0.00002 0.00000 0.00007 -0.00005 -0.00003 0.00002 -0.00002 0.00004 0.00000 0.00002 0.00002 0.00004 0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00021 -0.00002 -0.00004 0.00007 -0.00008 0.00013 0.00005 0.00003 -0.00018 0.00005 0.00002 0.00000 -0.00002 -0.00005 -0.00004 -0.00004 -0.00017 0.00026 0.00004 0.00001 0.00000 -0.00002 -0.00002 0.00004 -0.00002 0.00001 0.00007 0.00007 -0.00005 0.00008 -0.00019 0.00005 0.00004 -0.00009 0.00005 -0.00001 -0.00004 0.00001 0.00009 -0.00010 -0.00004 -0.00002 0.00006 -0.00003 0.00002 0.00001 0.00002 -0.00010 0.00008 0.00010 -0.00007 0.00007 -0.00009 0.00000 -0.00001 0.00010 -0.00002 0.00000 -0.00002 -0.00006 0.00000 0.00018 0.00018 -0.00121 -0.00129 -0.00130 -0.00018 0.00017 -0.00007 0.00028 0.00006 0.00026 -0.00005 0.00015 0.00088 0.00085 0.00096 0.00093 0.00113 0.00110 -0.00008 0.00019 0.00019 -0.00022 0.00005 0.00005 -0.00020 0.00007 0.00007 -0.00022 -0.00049 -0.00019 -0.00046 0.00011 -0.00012 0.00008 -0.00014 0.00047 0.00045 0.00031 0.00027 0.00026 0.00011 0.00037 0.00035 0.00021 0.00023 -0.00009 0.00045 0.00014 0.00013 0.00009 -0.00017 -0.00021 -0.00042 -0.00031 -0.00002 0.00009 0.00155 0.00155 0.00150 0.00150 0.00170 0.00170 0.00009 -0.00002 0.00013 0.00002 -0.00006 0.00000 -0.00017 -0.00010 0.00003 -0.00004 0.00013 0.00007 -0.00023 -0.00021 -0.00022 -0.00015 -0.00013 -0.00014 -0.00007 -0.00005 -0.00007 0.00012 -0.00004 0.00002 0.00005 -0.00005 0.00000 0.00003 -0.00007 0.00004 0.00000 -0.00007 0.00000 0.00010 -0.00002 -0.00002 0.00008 -0.00001 -0.00003 -0.00002 -0.00007 0.00003 0.00000 0.00002 0.00001 0.00005 -0.00001 -0.00004 -0.00001 0.00000 0.00004 0.00002 -0.00001 0.00003 -0.00003 -0.00002 0.00010 -0.00002 -0.00008 0.00010 0.00000 0.00020 -0.00008 0.00010 -0.00023 0.00002 0.00027 -0.00025 -0.00001 -0.00008 0.00013 -0.00006 -0.00032 0.00030 0.00004 0.00001 0.00004 -0.00006 -0.00003 0.00003 -0.00001 -0.00018 0.00018 -0.00008 0.00007 0.00002 0.00000 0.00005 0.00010 -0.00015 0.00008 0.00002 -0.00010 0.00002 0.00008 -0.00010 -0.00004 -0.00003 0.00007 -0.00005 0.00002 0.00002 0.00000 -0.00008 0.00007 0.00012 -0.00005 0.00013 -0.00013 -0.00001 -0.00005 0.00001 -0.00002 0.00000 -0.00001 -0.00004 0.00006 0.00006 -0.00025 -0.00181 -0.00193 -0.00194 -0.00030 0.00020 -0.00010 0.00040 0.00010 0.00045 -0.00010 0.00025 0.00213 0.00251 0.00239 0.00277 0.00248 0.00286 0.00001 0.00038 0.00030 -0.00031 0.00007 -0.00002 -0.00026 0.00011 0.00003 0.00000 -0.00045 -0.00031 -0.00076 -0.00019 -0.00058 0.00013 -0.00025 0.00018 0.00028 0.00034 0.00007 0.00016 0.00022 0.00010 0.00019 0.00025 0.00038 -0.00007 0.00075 0.00030 0.00018 -0.00005 -0.00031 -0.00053 -0.00064 -0.00047 -0.00008 0.00009 -0.00025 -0.00058 -0.00041 -0.00074 -0.00045 -0.00078 0.00011 0.00002 0.00033 0.00025 -0.00013 -0.00005 -0.00030 -0.00023 0.00011 0.00004 0.00020 0.00013 -0.00028 -0.00030 -0.00024 -0.00022 -0.00024 -0.00018 -0.00005 -0.00007 -0.00001 2.63988 2.82931 2.37026 2.64646 2.65777 1.92192 2.85059 2.93970 2.09384 2.09321 2.75115 2.63455 2.91296 2.08737 2.09071 2.72114 2.68653 2.66998 2.87829 2.09060 2.09460 2.05787 2.66178 2.07208 2.66483 2.07136 2.69774 2.07088 2.07130 2.88204 2.08853 2.08818 2.08876 2.08513 2.08516 2.02800 1.90440 2.19011 2.18858 1.96843 1.90352 1.92605 1.89127 1.90565 1.86579 2.19261 2.23166 1.85884 1.97025 1.90452 1.90584 1.90388 1.91012 1.86635 1.87738 2.32495 2.08081 1.86853 2.27951 2.13512 1.96567 1.95285 1.93054 1.89203 1.86858 1.84847 1.91562 2.11065 2.25691 2.07041 2.10289 2.10988 2.04743 2.12573 2.11003 2.11612 2.08865 2.07842 2.14167 1.93133 2.21003 2.11648 2.08359 2.08312 1.86302 1.89001 1.88988 1.96573 1.96658 1.88590 1.91658 1.93602 1.93623 1.89128 1.89123 1.89128 -0.01574 3.10864 3.13059 -1.03192 1.00896 0.00131 -3.13350 3.12877 -0.00605 -0.00262 3.13657 -3.13009 0.00910 -1.23722 1.88933 0.86486 -2.29177 2.90948 -0.24715 2.94453 0.82456 -1.20980 0.83544 -1.28453 2.96430 -1.19077 2.97245 0.93809 3.12727 -0.02549 -0.00195 3.12849 -3.12606 0.01820 0.00279 -3.13614 -1.24144 0.89516 2.95155 0.87888 3.01548 -1.21131 2.91529 -1.23130 0.82510 0.00039 3.13590 -3.13188 0.00363 -3.13176 0.00713 -0.00236 3.13652 3.13252 -0.00742 -0.00141 -3.14135 2.91546 -0.24418 0.74500 -2.41464 -1.24203 1.88151 -0.00093 3.14056 -3.13981 0.00168 -0.00198 -3.14158 3.13797 -0.00162 0.00322 -3.14037 -3.13827 0.00132 3.14009 -1.05304 1.04995 1.06812 -3.12500 -1.02202 -1.07081 1.01925 3.12223 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000012 0.008417 0.001948 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.975895e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 9 9 9 10 11 11 12 12 13 13 15 16 16 16 17 17 17 14 16 14 8 10 25 5 6 18 19 7 10 9 20 21 8 11 12 14 22 23 24 13 26 15 27 15 28 29 17 30 31 32 33 34 1.3969 1.4972 1.2543 1.4004 1.4065 1.017 1.5085 1.5557 1.108 1.1077 1.4559 1.3941 1.5414 1.1046 1.1064 1.4399 1.4217 1.4129 1.5231 1.1063 1.1084 1.089 1.4085 1.0965 1.4101 1.0961 1.4276 1.0959 1.0961 1.5251 1.1052 1.105 1.1053 1.1034 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 14 8 8 10 5 5 5 6 6 18 4 4 7 4 4 4 9 9 20 5 5 8 3 3 7 6 6 6 14 14 22 3 3 5 7 7 13 8 8 15 11 11 15 1 1 2 12 12 13 1 1 1 17 17 30 16 16 16 32 32 33 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 10 25 25 6 18 19 18 19 19 7 10 10 9 20 21 20 21 21 8 11 11 7 12 12 14 22 23 22 23 23 5 24 24 13 26 26 15 27 27 15 28 28 2 9 9 13 29 29 17 30 31 30 31 31 32 33 34 33 34 34 116.1899 109.1156 125.4883 125.3905 112.7828 109.0524 110.359 108.356 109.1986 106.9008 125.6118 127.8793 106.5043 112.892 109.1134 109.2002 109.1029 109.4241 106.9319 107.5649 133.2072 119.2253 107.0608 130.6045 122.3338 112.635 111.8797 110.6163 108.4015 107.061 105.9092 109.7541 120.9255 129.3202 118.621 120.4858 120.8931 117.3076 121.7908 120.9016 121.2469 119.6722 119.0809 122.7115 110.6562 126.6243 121.265 119.3853 119.3496 106.7365 108.2928 108.2746 112.6353 112.6777 108.057 109.8114 110.9272 110.9383 108.3627 108.3618 108.3584 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 16 16 14 14 14 10 10 25 25 8 8 25 25 6 6 18 18 19 19 5 5 5 18 18 18 19 19 19 4 4 10 10 4 4 7 7 4 4 4 20 20 20 21 21 21 5 5 11 11 5 5 8 8 3 3 7 7 6 6 22 22 23 23 7 7 26 26 8 8 27 27 11 11 28 28 1 1 1 30 30 30 31 31 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 14 14 16 16 16 8 8 8 8 10 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 10 10 10 10 9 9 9 9 9 9 9 9 9 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 2 9 17 30 31 7 12 7 12 5 24 5 24 7 10 7 10 7 10 9 20 21 9 20 21 9 20 21 8 11 8 11 3 24 3 24 14 22 23 14 22 23 14 22 23 3 12 3 12 13 26 13 26 15 27 15 27 1 2 1 2 1 2 15 28 15 28 13 29 13 29 12 29 12 29 32 33 34 32 33 34 32 33 -0.9055 178.1262 179.4733 -59.0141 57.9202 0.0924 -179.5477 179.2709 -0.3692 -0.1562 179.6864 -179.3357 0.5069 -71.0095 108.1072 49.4159 -131.4674 166.5588 -14.3245 168.7087 47.2221 -69.3333 47.885 -73.6016 169.843 -68.211 170.3024 53.747 179.1794 -1.4346 -0.0934 179.2926 -179.0989 1.0757 0.1521 -179.6733 -71.14 51.2729 169.0919 50.3525 172.7655 -69.4156 167.028 -70.559 47.26 0.001 179.6776 -179.4862 0.1904 -179.4469 0.4108 -0.1176 179.7401 179.5168 -0.3985 -0.0761 -179.9913 167.0582 -13.957 42.7088 -138.3064 -71.1373 107.8475 -0.0598 179.9391 -179.917 0.082 -0.1064 -179.9961 179.8096 -0.08 0.178 -179.9324 -179.821 0.0687 179.9299 -60.3172 60.1712 61.2117 -179.0354 -58.547 -61.35 58.4029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:17,16,13,15,6,4,11,12,9,10,5,7,8,14,3,2,1/CRV:3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:34OO1NCC3CC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s7;s6;s3s5;s7;s8;s11;s1s2s9;s12s13;s1;s16;s4;s4;s6;s6;s9;s9;s10;s3;s11;s12;s13;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.255352 0.000000 7.597394 6.276144 0.000000 4.058908 3.454067 3.731486 0.000000 5.336350 4.231685 2.284306 1.485640 0.000000 3.636211 2.937501 4.589747 1.538303 2.492771 0.000000 5.733861 4.122719 2.291542 2.599575 1.446210 3.239050 0.000000 7.162066 5.533498 1.403410 3.753719 2.316476 4.451485 1.435327 0.000000 2.339171 2.463078 6.038015 2.548004 3.826129 1.531012 4.489544 5.818867 0.000000 6.607886 5.612144 1.413766 2.576057 1.386077 3.564669 2.285497 2.285231 4.964238 0.000000 5.338572 3.384548 3.616533 3.275688 2.624497 3.568999 1.407811 2.453124 4.500850 3.677394 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36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13238 0.85927 0.95162 0.88273 1.10158 1.14446 1.18934 0.25692 0.34558 0.38862 1.13243 0.85923 0.97015 0.84172 1.20113 1.12650 1.09086 0.37037 0.24603 0.38846 1.15911 0.83118 0.82526 0.71947 0.99257 0.97635 1.15749 0.13832 0.14445 0.46598 1.17422 0.81416 0.71976 0.68470 0.88694 0.92767 0.87828 0.11926 0.24388 0.11892 1.17427 0.81396 0.74764 0.35478 0.91002 0.89199 0.82671 -0.18550 -0.18122 0.22213 1.17428 0.81422 0.72309 0.63504 0.85147 0.93468 0.87614 0.06830 0.22092 0.11539 1.17428 0.81380 0.74905 0.46592 0.89537 0.92888 0.81573 -0.13281 -0.04744 0.22920 1.17433 0.81394 0.75937 0.31105 0.94388 0.82340 0.82568 -0.03056 -0.02942 0.20226 1.17422 0.81416 0.72438 0.65614 0.90411 0.86772 0.92347 0.11003 0.14293 0.20598 1.17434 0.81415 0.75072 0.52250 0.81344 0.94941 0.84197 0.09857 0.22205 0.27453 1.17433 0.81392 0.75060 0.56498 0.96477 0.91332 0.75992 0.20278 0.04342 0.23576 1.17430 0.81413 0.74675 0.51196 0.93304 0.91588 0.80268 0.16027 0.04574 0.25851 1.17436 0.81413 0.75134 0.51740 0.91023 0.93799 0.77999 -0.02058 0.15697 0.25795 1.17458 0.81390 0.81050 0.21645 0.79190 0.92350 0.75471 0.06433 0.05887 0.14352 1.17438 0.81415 0.75384 0.51207 0.92232 0.92556 0.77286 0.03337 0.05702 0.24756 1.17441 0.81422 0.75200 0.59269 0.89975 0.76908 0.92087 0.07744 0.07204 0.15943 1.17419 0.81434 0.72729 0.67410 0.87790 0.92658 0.92801 0.13491 0.21176 0.21308 0.51145 0.27090 0.51459 0.27213 0.50925 0.23640 0.51463 0.26406 0.50583 0.25119 0.50529 0.24839 0.52190 0.20531 0.50339 0.20156 0.51126 0.19084 0.52097 0.24903 0.52017 0.25552 0.51985 0.25920 0.51404 0.26060 0.51386 0.25993 0.51117 0.27687 0.51056 0.25824 0.51062 0.25829 0.7430 -2.4278 0.4926 2.5862 -77.8316 -91.6281 -102.8318 9.3924 -0.4376 0.7875 12.9322 -0.8643 -12.0680 9.3924 -0.4376 0.7875 -66.7199 -9.8523 -11.2853 -31.0453 -0.4332 20.4444 9.7979 -2.3037 2.9962 15.5123 -5133.8225 -1238.9375 -372.6371 146.0664 16.9860 -99.6285 -50.7975 20.0649 -18.3010 -1056.2679 -1049.0968 -302.3453 -12.6012 1.0340 -36.2111 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:17,16,13,15,6,4,11,12,9,10,5,7,8,14,3,2,1/CRV:3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:34OO1NCC3CC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s7;s6;s3s5;s7;s8;s11;s1s2s9;s12s13;s1;s16;s4;s4;s6;s6;s9;s9;s10;s3;s11;s12;s13;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327713 0.000000 7.989217 6.423991 0.000000 4.329992 3.329240 3.759963 0.000000 5.704464 4.282907 2.290677 1.508452 0.000000 3.763627 2.909249 4.642278 1.555660 2.552043 0.000000 6.234803 4.357315 2.284243 2.636774 1.455879 3.332657 0.000000 7.655145 5.792113 1.400418 3.797538 2.336292 4.537365 1.439922 0.000000 2.402581 2.484463 6.113372 2.581010 3.915139 1.541419 4.675433 5.977723 0.000000 6.933576 5.661031 1.406462 2.607973 1.394139 3.612673 2.283951 2.286771 5.005318 0.000000 5.926896 3.748895 3.623551 3.313139 2.640980 3.683444 1.421658 2.468490 4.768246 3.689530 0.000000 8.641685 6.586088 2.555981 5.084837 3.689028 5.700573 2.499194 1.412908 7.103541 3.674131 2.890118 0.000000 7.131525 4.853950 4.177410 4.702480 3.853080 5.017449 2.433830 2.799479 6.094440 4.649224 1.408545 2.473087 0.000000 1.396902 1.254277 6.714969 3.193057 4.457611 2.550110 4.899102 6.319720 1.523138 5.740412 4.599638 7.289199 5.832761 0.000000 8.390179 6.167939 3.767387 5.428123 4.257285 5.875480 2.830210 2.410993 7.129777 4.643425 2.471482 1.410138 1.427606 7.057932 0.000000 1.497228 2.750725 8.914538 5.407515 6.667876 4.998679 6.981039 8.418173 3.794456 7.967920 6.428198 9.262500 7.476198 2.457472 8.823980 0.000000 2.425429 4.240018 10.229539 6.598136 7.954804 6.182329 8.397152 9.828543 4.811025 9.192043 7.921639 10.728892 8.993654 3.725986 10.332040 1.525091 0.000000 3.839019 2.718389 4.358251 1.107987 2.143414 2.175624 2.876066 4.167705 2.718535 3.356457 3.186750 5.325525 4.565227 2.775757 5.462443 4.696088 5.929634 0.000000 4.608108 4.115035 4.110143 1.107675 2.159854 2.186396 3.519439 4.474238 2.890660 2.763399 4.359236 5.840474 5.726531 3.711983 6.345067 5.782898 6.791265 1.779934 0.000000 4.068872 2.663633 4.614899 2.183015 2.703569 1.104601 2.974776 4.211213 2.170382 3.871306 3.006351 5.183119 4.227640 2.718258 5.164550 5.110970 6.431232 2.590657 3.088960 0.000000 4.569806 3.964318 4.622416 2.185447 2.875484 1.106366 3.787391 4.750191 2.175842 3.570469 4.370257 5.952091 5.627264 3.485902 6.302854 5.907808 6.985291 3.083247 2.471608 1.776520 0.000000 2.527432 3.249802 6.439822 2.795467 4.258069 2.207025 5.254435 6.498952 1.106334 5.189424 5.526346 7.725906 6.904029 2.146580 7.878057 3.986638 4.744502 2.933244 2.673915 3.103180 2.611436 0.000000 2.723324 3.087427 6.816055 3.533475 4.736307 2.192641 5.418210 6.669012 1.108397 5.757889 5.446796 7.738302 6.689523 2.130520 7.724457 4.101658 4.978275 3.785919 3.823760 2.581281 2.446210 1.767706 0.000000 7.275842 6.305978 2.176757 3.030491 2.248002 4.016589 3.353958 3.312841 5.288801 1.088980 4.740692 4.656529 5.737033 6.194534 5.703180 8.407706 9.518341 3.862857 2.772711 4.502728 3.780510 5.270033 6.013208 0.000000 8.967707 7.439716 1.017035 4.693230 3.266357 5.565843 3.268692 2.156204 7.043062 2.160865 4.553419 2.920679 4.937042 7.706535 4.283457 9.914724 11.212404 5.320270 4.918660 5.567573 5.434443 7.319095 7.716402 2.557295 0.000000 4.952447 2.704402 4.476195 3.121361 2.976968 3.286632 2.192050 3.469057 4.078754 4.250850 1.096493 3.986595 2.184551 3.664102 3.468017 5.369963 6.876261 2.765493 4.206438 2.584421 4.163252 4.889770 4.757003 5.215548 5.456238 0.000000 9.699724 7.673385 2.904791 5.992806 4.531335 6.640176 3.497962 2.197628 8.086702 4.227942 3.986217 1.096118 3.469124 8.346296 2.185767 10.346459 11.805238 6.298465 6.653676 6.166681 6.785941 8.670493 8.704234 5.081192 2.883303 5.082682 0.000000 7.245471 4.918514 5.272290 5.440949 4.787241 5.610986 3.430464 3.895088 6.502837 5.691274 2.170986 3.453444 1.095867 6.024953 2.181692 7.396783 8.916149 5.166205 6.504169 4.733198 6.304096 7.377092 7.033895 6.773987 6.028270 2.514045 4.358813 0.000000 9.309337 7.037374 4.699779 6.515460 5.351819 6.915122 3.926076 3.409750 8.137748 5.681733 3.453925 2.169494 2.184803 7.994987 1.096083 9.650972 11.168706 6.513093 7.439701 6.147057 7.336329 8.921338 8.692186 6.722361 5.077961 4.360470 2.510934 2.497478 0.000000 2.121763 2.705610 9.116926 5.790340 6.929565 5.205743 7.054286 8.485758 4.105762 8.281534 6.325758 9.208596 7.242417 2.715280 8.635504 1.105188 2.201075 5.123370 6.325703 5.093484 6.113226 4.547368 4.245292 8.820670 10.130879 5.234865 10.303394 7.032548 9.388893 0.000000 2.121403 2.679514 8.562586 5.206604 6.374367 5.103777 6.618668 8.030665 4.121053 7.672461 6.039902 8.836369 7.051088 2.707027 8.382835 1.105019 2.201468 4.328084 5.604452 5.206734 6.107252 4.284398 4.668526 8.153077 9.555850 5.007589 9.911653 6.969885 9.194352 1.788741 0.000000 3.398835 4.884086 10.996013 7.458266 8.751500 7.106594 9.080136 10.509091 5.801078 10.021365 8.486026 11.325245 9.457786 4.589328 10.827674 2.165699 1.105306 6.700686 7.706578 7.267212 7.963766 5.793981 5.985151 10.401225 11.987658 7.419902 12.408851 9.274002 11.602542 2.550708 2.552120 0.000000 2.679311 4.655077 10.198129 6.519957 7.930113 6.275725 8.522388 9.924966 4.905972 9.081701 8.201489 10.913729 9.353625 4.001279 10.635131 2.178435 1.103419 5.855769 6.543040 6.693382 7.038890 4.596589 5.193257 9.303128 11.150045 7.210931 11.965849 9.378749 11.522317 3.114802 2.549670 1.790997 0.000000 2.678259 4.669519 10.666749 6.993718 8.381804 6.357367 8.864104 10.295808 4.891371 9.600590 8.413652 11.216538 9.498296 4.005666 10.834929 2.178580 1.103428 6.464923 7.169143 6.604290 7.042260 4.840759 4.814267 9.892073 11.645526 7.370074 12.291575 9.425231 11.677779 2.550180 3.115104 1.790994 1.789425 0.000000 1.0062940 0.1936597 0.1692567 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 200 200 200 200 200 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 47379 LenC2= 8105 LenP2D= 26270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.60D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 199 199 199 199 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -747.569009253622 -747.584382394916 -0.015373141295 -747.810466434411 -0.226084039495 -747.665869363693 0.144597070717 -747.907544322765 -0.241674959072 -747.921388251920 -0.013843929155 -747.922591102705 -0.001202850785 -747.922752508313 -0.000161405608 -747.922759071861 -0.000006563548 -747.922797606987 -0.000038535126 -747.922796889914 0.000000717073 -747.922797945364 -0.000001055450 -747.922797964253 -0.000000018890 -747.922797998000 -0.000000033747 -747.922798000867 -0.000000002866 -747.922798000943 -0.000000000076 -747.922798000959 -0.000000000017 -747.922798001 17 7.448949243022e+02 -4.040261304807e+03 1.399093251908e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 402653184 MDV= 183882766 LenX= 183882766 LenY= 183840709 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.92328082e-01 -9.55151161e-01 1.93787537e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012286127 -0.013147106 0.002193331 -0.043310770 0.052325653 -0.004736550 0.020757754 0.007543155 -0.002812462 0.006099355 -0.001903387 0.006220869 -0.003215551 -0.001872460 0.004194460 -0.001637523 0.001746171 -0.011106715 -0.009308386 -0.009861046 0.001386781 -0.003138596 -0.004542587 0.000394928 -0.002385847 -0.012166346 -0.008858708 -0.009878110 0.010268244 -0.000099865 0.017093350 -0.005686694 0.000467054 -0.002011806 -0.018247520 0.002604093 -0.006979841 0.013007899 -0.001053026 0.035152475 -0.045712812 0.001787389 0.002549215 0.018096291 -0.002462986 0.001066397 0.000051164 0.000076981 0.007281058 0.001240511 0.003866899 0.000581995 -0.000135326 -0.002692314 0.000065969 0.000013684 -0.001054008 0.003268098 -0.003105604 0.002834051 -0.000407788 -0.000568067 0.001024874 -0.001207203 0.005644949 -0.000396017 -0.000739243 0.002346382 0.001531876 0.000262177 -0.010421277 0.001619841 -0.015095362 -0.006753795 0.001829637 0.000352048 0.001897430 -0.000662591 -0.008717538 -0.000133846 0.000602899 0.002064012 0.004936059 -0.000809564 -0.003527873 0.003391768 -0.000240462 0.000669772 0.003913400 0.002321997 0.001360723 0.004108604 0.000739464 0.002215956 0.004907624 0.002404927 -0.002435299 -0.001554369 0.002933908 0.000870254 0.000373254 -0.004050988 0.052325653 0.010705959 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -747.932891659627 -747.932928178911 -0.000036519285 -747.932927797674 0.000000381238 -747.932928309730 -0.000000512056 -747.932928324811 -0.000000015081 -747.932928334517 -0.000000009706 -747.932928334816 -0.000000000299 -747.932928334808 0.000000000008 -747.932928334803 0.000000000005 -747.932928335 9 7.441877723491e+02 -3.988927443835e+03 1.373883021899e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 402653184 MDV= 183882766 LenX= 183882766 LenY= 183840709 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802213 -18.758892 -14.032649 -10.025565 -9.955712 -9.926081 -9.921394 -9.911295 -9.896166 -9.894783 -9.891972 -9.891546 -9.889572 -9.889421 -9.888714 -9.884290 -9.883256 -1.003756 -0.926264 -0.885314 -0.749418 -0.733350 -0.711803 -0.693197 -0.654705 -0.649318 -0.628428 -0.582322 -0.552832 -0.542942 -0.523583 -0.499064 -0.490106 -0.473237 -0.447655 -0.437900 -0.424429 -0.411290 -0.406725 -0.401949 -0.386324 -0.378146 -0.368331 -0.364008 -0.358985 -0.353282 -0.349196 -0.345159 -0.330204 -0.318856 -0.308052 -0.305583 -0.300656 -0.295783 -0.287315 -0.281497 -0.275400 -0.254309 -0.229771 -0.224937 -0.188691 -0.167574 -0.043730 -0.032432 0.001262 0.034854 0.053745 0.057787 0.083838 0.093668 0.104024 0.110738 0.116337 0.123362 0.125624 0.136710 0.142054 0.147057 0.149499 0.158325 0.161496 0.164736 0.167559 0.171031 0.175193 0.184214 0.188258 0.189482 0.200656 0.206222 0.213239 0.224959 0.229506 0.232673 0.234112 0.254874 0.259423 0.268193 0.270663 0.274397 0.282159 0.288436 0.293035 0.293593 0.299054 0.314793 0.317960 0.334509 0.353681 0.356454 0.361075 0.365082 0.371063 0.374607 0.381283 0.390689 0.395821 0.401409 0.408824 0.412242 0.422069 0.431471 0.436516 0.437576 0.440413 0.454784 0.465939 0.474826 0.480781 0.497906 0.505268 0.525335 0.536008 0.549152 0.567648 0.582293 0.586910 0.597985 0.602712 0.624465 0.635395 0.654632 0.696397 0.706156 0.715732 0.736860 0.768014 0.786232 0.793828 0.818887 0.837082 0.843162 0.853677 0.876554 0.880147 0.908185 0.928126 0.936290 0.952848 0.964477 0.985516 1.004632 1.005957 1.049140 1.058763 1.064717 1.072797 1.078473 1.093660 1.102926 1.121853 1.125692 1.150461 1.155392 1.209209 1.235663 1.253346 1.265068 1.282148 1.294196 1.352844 1.361696 1.444587 1.464915 1.492819 1.681984 1.737978 22.320991 22.404827 22.490580 22.520983 22.576507 22.586609 22.595725 22.616314 22.656976 22.671375 22.692764 22.703969 22.761307 22.811080 31.506180 41.511978 41.553313 29.115668 29.116953 22.045495 15.957520 15.959795 15.954178 15.955767 15.955919 15.956608 15.955445 15.958054 15.957047 15.954598 15.956767 15.952404 15.954626 15.956342 2.485792 2.814371 1.820915 1.552443 1.440908 1.562036 1.527590 1.664160 1.580812 1.601435 1.551503 1.478270 1.500502 1.535619 1.707087 1.366241 1.340388 1.345573 1.154110 1.452085 1.195154 1.408416 1.737447 1.280490 1.318565 1.263665 1.254054 1.350081 1.273978 1.381590 1.358028 1.340458 1.268387 1.445434 1.504508 1.504999 1.676397 1.394983 1.145448 1.370056 2.243812 1.351109 2.240855 1.266597 1.374352 2.242762 1.418877 1.560830 1.588487 1.945702 1.435047 1.274831 1.106287 1.081486 1.162257 1.212023 1.344362 1.264140 1.516373 1.153654 1.154570 1.298901 1.201854 1.219037 1.069489 1.252456 1.290467 1.403874 1.239843 1.261822 1.324413 1.525156 1.933511 1.257556 1.367756 1.420126 1.300482 1.314965 1.520600 1.278426 1.344813 1.315479 1.312628 1.251515 1.464680 1.476738 1.364850 1.525649 1.568658 1.841290 1.454087 1.843030 1.538119 2.291908 1.726411 1.854481 2.058647 1.659918 1.908720 1.667082 1.948858 2.065584 1.886787 1.887657 1.898355 2.015426 2.224636 2.131191 1.959670 2.100816 2.161649 2.174431 1.969582 2.558935 2.466664 1.829472 2.050666 1.945696 1.809863 1.921003 2.140879 2.033762 2.761020 2.679656 2.555097 2.780693 2.516063 2.737103 2.266911 2.594871 2.591248 2.372432 2.607946 2.979799 2.757047 2.944560 2.746288 2.398161 2.975982 2.893187 3.034888 2.979208 2.950787 2.871208 2.645958 2.929529 2.767835 2.938456 2.505586 2.825408 2.565282 2.798584 2.629093 2.753982 2.774452 2.817095 2.647019 2.868794 2.733831 2.781661 2.706311 2.771407 2.901148 2.855219 2.888557 2.853298 3.487737 3.206304 5.040898 5.369347 57.409832 57.403107 57.405107 57.407503 57.408372 57.411004 57.403202 57.382424 57.403806 57.380237 57.392672 57.397414 57.391174 57.381520 80.072530 105.850059 105.840907 7.441877723491D+02 PT2521.800S Mon Apr 9 21:36:23 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.252491 -0.226889 -0.410182 -0.567788 0.425212 -0.413534 0.108021 0.206065 -0.523150 -0.461683 -0.423798 -0.363253 -0.279775 0.247739 -0.213135 -0.231933 -0.682173 0.217653 0.213276 0.254353 0.221305 0.242988 0.246322 0.272795 0.295055 0.297901 0.230002 0.224307 0.220953 0.225359 0.226210 0.211962 0.231207 0.231096 0.00000 -9.92608 -9.92139 -9.91129 -9.89617 -9.89478 -9.89197 -9.89155 -9.88957 -9.88942 -9.88871 -9.88429 -9.88326 -1.00376 -0.92626 -0.88531 -0.74942 -0.73335 -0.71180 -0.69320 -0.65471 -0.64932 -0.62843 -0.58232 -0.55283 -0.54294 -0.52358 -0.49906 -0.49011 -0.47324 -0.44766 -0.43790 -0.42443 -0.41129 -0.40673 -0.40195 -0.38632 -0.37815 -0.36833 -0.36401 -0.35898 -0.35328 -0.34920 -0.34516 -0.33020 -0.31886 -0.30805 -0.30558 -0.30066 -0.29578 -0.28731 -0.28150 -0.27540 -0.25431 -0.22977 -0.22494 -0.18869 -0.16757 -0.04373 -0.03243 0.00126 0.03485 0.05374 0.05779 0.08384 0.09367 0.10402 0.11074 0.11634 0.12336 0.12562 0.13671 0.14205 0.14706 0.14950 0.15832 0.16150 0.16474 0.16756 0.17103 0.17519 0.18421 0.18826 0.18948 0.20066 0.20622 0.21324 0.22496 0.22951 0.23267 0.23411 0.25487 0.25942 0.26819 0.27066 0.27440 0.28216 0.28844 0.29304 0.29359 0.29905 0.31479 0.31796 0.33451 0.35368 0.35645 0.36108 0.36508 0.37106 0.37461 0.38128 0.39069 0.39582 0.40141 0.40882 0.41224 0.42207 0.43147 0.43652 0.43758 0.44041 0.45478 0.46594 0.47483 0.48078 0.49791 0.50527 0.52533 0.53601 0.54915 0.56765 0.58229 0.58691 0.59799 0.60271 0.62446 0.63540 0.65463 0.69640 0.70616 0.71573 0.73686 0.76801 0.78623 0.79383 0.81889 0.83708 0.84316 0.85368 0.87655 0.88015 0.90819 0.92813 0.93629 0.95285 0.96448 0.98552 1.00463 1.00596 1.04914 1.05876 1.06472 1.07280 1.07847 1.09366 1.10293 1.12185 1.12569 1.15046 1.15539 1.20921 1.23566 1.25335 1.26507 1.28215 1.29420 1.35284 1.36170 1.44459 1.46491 1.49282 1.68198 1.73798 22.32099 22.40483 22.49058 22.52098 22.57651 22.58661 22.59573 22.61631 22.65698 22.67137 22.69276 22.70397 22.76131 22.81108 31.50618 41.51198 41.55331 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80221 -18.75889 -14.03265 -10.02556 -9.95571 -9.92608 -9.92139 -9.91129 -9.89617 -9.89478 -9.89197 -9.89155 -9.88957 -9.88942 -9.88871 -9.88429 -9.88326 -1.00376 -0.92626 -0.88531 -0.74942 -0.73335 -0.71180 -0.69320 -0.65471 -0.64932 -0.62843 -0.58232 -0.55283 -0.54294 -0.52358 -0.49906 -0.49011 -0.47324 -0.44766 -0.43790 -0.42443 -0.41129 -0.40673 -0.40195 -0.38632 -0.37815 -0.36833 -0.36401 -0.35898 -0.35328 -0.34920 -0.34516 -0.33020 -0.31886 -0.30805 -0.30558 -0.30066 -0.29578 -0.28731 -0.28150 -0.27540 -0.25431 -0.22977 -0.22494 -0.18869 -0.16757 -0.04373 -0.03243 0.00126 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5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13243 0.85924 0.95288 0.89947 1.05533 1.14165 1.21287 0.23220 0.35735 0.42274 1.13252 0.85917 0.97377 0.86272 1.21170 1.10765 1.05964 0.38669 0.27371 0.38607 1.15912 0.83118 0.82506 0.72354 0.98756 0.97744 1.15726 0.14209 0.14174 0.46431 1.17424 0.81417 0.71926 0.69174 0.87164 0.93057 0.87724 0.11638 0.23390 0.13050 1.17430 0.81399 0.74555 0.38314 0.90310 0.88444 0.82438 -0.18307 -0.17563 0.22456 1.17430 0.81423 0.72402 0.63593 0.83999 0.93859 0.87586 0.06011 0.20711 0.12139 1.17431 0.81382 0.74833 0.48746 0.89073 0.92442 0.81033 -0.13242 -0.05272 0.23123 1.17433 0.81395 0.75958 0.31055 0.94694 0.81819 0.82745 -0.04942 -0.02840 0.20408 1.17424 0.81416 0.72503 0.66022 0.89817 0.87027 0.91709 0.10491 0.15383 0.20085 1.17435 0.81416 0.75030 0.52649 0.80993 0.94911 0.83823 0.09698 0.21494 0.27493 1.17437 0.81399 0.74952 0.57828 0.95218 0.90596 0.75689 0.19328 0.05248 0.24393 1.17433 0.81417 0.74525 0.52925 0.92448 0.90890 0.79804 0.15221 0.04670 0.26344 1.17440 0.81416 0.75121 0.52655 0.90338 0.93020 0.77436 -0.02875 0.15458 0.26270 1.17469 0.81396 0.80974 0.24787 0.78692 0.89194 0.74107 0.05126 0.06497 0.15894 1.17442 0.81419 0.75353 0.52493 0.91821 0.91407 0.76832 0.04121 0.05194 0.25615 1.17444 0.81423 0.75045 0.60031 0.87888 0.76917 0.92593 0.05927 0.08614 0.16994 1.17422 0.81437 0.72619 0.68179 0.86287 0.92551 0.93196 0.12118 0.20953 0.22491 0.51157 0.25767 0.51452 0.28339 0.51189 0.24467 0.51414 0.26895 0.50731 0.25238 0.50634 0.24158 0.51554 0.21954 0.49489 0.20502 0.51186 0.21010 0.51537 0.26163 0.51645 0.26460 0.51654 0.26586 0.51309 0.25924 0.51293 0.25821 0.50725 0.28100 0.50875 0.26143 0.50877 0.26148 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.266167 -0.253649 -0.409304 -0.559634 0.405243 -0.391525 0.104498 0.222750 -0.518772 -0.449434 -0.420893 -0.356781 -0.262788 0.258627 -0.216959 -0.228762 -0.672505 0.230759 0.202090 0.243444 0.216914 0.240312 0.252087 0.264924 0.300093 0.278045 0.222997 0.218946 0.217596 0.227673 0.228855 0.211754 0.229818 0.229749 0.00000 3.87684211e-01 -9.62253302e-01 4.48819048e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9854 -2.4458 0.1141 2.6393 -75.0439 -90.9727 -103.4065 11.0126 1.0412 -0.1319 14.7638 -1.1650 -13.5988 11.0126 1.0412 -0.1319 -42.8376 -7.2912 -14.0924 -31.3310 3.3158 16.8732 15.8892 0.2471 -0.4623 12.5011 -5829.2393 -1188.1257 -298.9817 237.6791 30.0099 -81.1394 -44.7687 -37.8279 -11.5559 -1174.2212 -1200.5712 -284.0411 -7.9085 -13.1212 -31.7931 0 -747.9329283 7.397E-9 2.166E-5 10.9765443,-0.8661598,-10.1103845,8.1875988,0.7741143,-0.0980735 C01 [X(C14H17N1O2)] 0.3876842 -0.9622533 0.0448819 @ -0.000060613 0.000035690 -0.000036894 -0.000022354 0.000026388 -0.000003073 0.000012056 -0.000040247 0.000045974 0.000007113 0.000012829 0.000016341 -0.000017463 0.000002279 -0.000016769 -0.000033751 -0.000026758 -0.000010665 0.000046239 -0.000015095 -0.000027251 -0.000048077 0.000011577 -0.000055842 0.000022104 0.000027304 0.000034070 -0.000009269 0.000016999 0.000014307 -0.000023578 -0.000032614 0.000020481 -0.000000602 -0.000046383 0.000005603 -0.000021049 0.000027977 0.000004053 0.000041369 -0.000059175 0.000030207 0.000036075 0.000029323 0.000011350 0.000021920 -0.000016613 0.000027487 -0.000005675 -0.000000062 0.000002302 0.000010394 -0.000011270 0.000011565 0.000014451 -0.000008558 -0.000034805 0.000024623 0.000006761 -0.000003944 -0.000022848 0.000006303 0.000008202 0.000004222 0.000016601 -0.000025124 0.000006900 -0.000005165 -0.000017826 0.000017013 0.000000140 -0.000018381 -0.000000808 0.000007863 -0.000003222 -0.000004299 0.000005738 0.000006994 0.000001605 0.000011682 0.000003872 0.000001451 -0.000006054 0.000007399 -0.000011595 -0.000009981 0.000004124 0.000004595 0.000002180 -0.000002440 0.000000701 0.000002878 -0.000004222 0.000013448 0.000006094 0.000004236 -0.000001726 0.000011000 -0.000003149 -0.000002572 0.000010368 0.000005039 214.1552999999999 AuxInfo=1/0/N:17,16,13,15,6,4,11,12,9,10,5,7,8,14,3,2,1/CRV:3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:34OO1NCC3CC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s7;s6;s3s5;s7;s8;s11;s1s2s9;s12s13;s1;s16;s4;s4;s6;s6;s9;s9;s10;s3;s11;s12;s13;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000292652 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C14H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1552999999999 0 1 AuxInfo=1/0/N:17,16,13,15,6,4,11,12,9,10,5,7,8,14,3,2,1/CRV:3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:34OO1NCC3CC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s7;s6;s3s5;s7;s8;s11;s1s2s9;s12s13;s1;s16;s4;s4;s6;s6;s9;s9;s10;s3;s11;s12;s13;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18750.inp" -scrdir="/scratch/" chk=000292652-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000292652 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000033 0.069186 0.025548 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.567558e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1122.9237333156 204 476 204 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:17,16,13,15,6,4,11,12,9,10,5,7,8,14,3,2,1/CRV:3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:34OO1NCC3CC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s7;s6;s3s5;s7;s8;s11;s1s2s9;s12s13;s1;s16;s4;s4;s6;s6;s9;s9;s10;s3;s11;s12;s13;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327713 0.000000 7.989216 6.423991 0.000000 4.329991 3.329240 3.759963 0.000000 5.704464 4.282907 2.290677 1.508453 0.000000 3.763626 2.909249 4.642278 1.555660 2.552044 0.000000 6.234802 4.357315 2.284244 2.636773 1.455878 3.332657 0.000000 7.655144 5.792113 1.400419 3.797538 2.336291 4.537365 1.439923 0.000000 2.402581 2.484463 6.113372 2.581010 3.915139 1.541419 4.675433 5.977724 0.000000 6.933575 5.661031 1.406461 2.607974 1.394139 3.612673 2.283951 2.286771 5.005318 0.000000 5.926896 3.748896 3.623551 3.313139 2.640980 3.683444 1.421659 2.468489 4.768246 3.689530 0.000000 8.641684 6.586088 2.555981 5.084838 3.689027 5.700573 2.499195 1.412908 7.103542 3.674130 2.890118 0.000000 7.131525 4.853949 4.177411 4.702480 3.853080 5.017449 2.433831 2.799479 6.094440 4.649225 1.408544 2.473088 0.000000 1.396901 1.254277 6.714968 3.193057 4.457611 2.550109 4.899101 6.319720 1.523138 5.740412 4.599639 7.289199 5.832761 0.000000 8.390179 6.167939 3.767387 5.428123 4.257284 5.875480 2.830210 2.410992 7.129777 4.643425 2.471481 1.410138 1.427607 7.057932 0.000000 1.497229 2.750725 8.914538 5.407515 6.667877 4.998679 6.981039 8.418173 3.794457 7.967920 6.428198 9.262501 7.476198 2.457473 8.823981 0.000000 2.425429 4.240018 10.229539 6.598135 7.954804 6.182328 8.397151 9.828543 4.811024 9.192042 7.921639 10.728892 8.993654 3.725986 10.332040 1.525091 0.000000 3.839018 2.718389 4.358250 1.107987 2.143414 2.175624 2.876065 4.167705 2.718535 3.356457 3.186749 5.325524 4.565226 2.775757 5.462442 4.696089 5.929634 0.000000 4.608108 4.115035 4.110142 1.107675 2.159854 2.186395 3.519438 4.474238 2.890660 2.763399 4.359236 5.840474 5.726531 3.711983 6.345067 5.782898 6.791264 1.779934 0.000000 4.068872 2.663633 4.614899 2.183015 2.703569 1.104601 2.974776 4.211213 2.170382 3.871307 3.006351 5.183119 4.227640 2.718258 5.164551 5.110970 6.431232 2.590656 3.088960 0.000000 4.569806 3.964319 4.622416 2.185447 2.875485 1.106366 3.787391 4.750192 2.175842 3.570470 4.370257 5.952091 5.627264 3.485902 6.302854 5.907809 6.985291 3.083248 2.471608 1.776520 0.000000 2.527431 3.249802 6.439821 2.795467 4.258069 2.207025 5.254434 6.498951 1.106334 5.189423 5.526346 7.725906 6.904029 2.146581 7.878057 3.986639 4.744502 2.933244 2.673914 3.103180 2.611435 0.000000 2.723324 3.087427 6.816054 3.533474 4.736307 2.192640 5.418209 6.669012 1.108397 5.757889 5.446796 7.738302 6.689522 2.130520 7.724457 4.101658 4.978275 3.785919 3.823760 2.581280 2.446209 1.767706 0.000000 7.275841 6.305978 2.176757 3.030491 2.248002 4.016589 3.353958 3.312841 5.288801 1.088981 4.740692 4.656529 5.737034 6.194535 5.703180 8.407706 9.518341 3.862857 2.772711 4.502728 3.780510 5.270033 6.013208 0.000000 8.967706 7.439716 1.017035 4.693230 3.266356 5.565843 3.268692 2.156205 7.043062 2.160865 4.553419 2.920679 4.937043 7.706535 4.283456 9.914724 11.212403 5.320270 4.918660 5.567573 5.434443 7.319094 7.716401 2.557295 0.000000 4.952446 2.704401 4.476195 3.121361 2.976967 3.286632 2.192050 3.469056 4.078754 4.250850 1.096493 3.986596 2.184551 3.664102 3.468018 5.369963 6.876261 2.765492 4.206437 2.584421 4.163253 4.889770 4.757002 5.215548 5.456238 0.000000 9.699724 7.673385 2.904791 5.992806 4.531335 6.640176 3.497963 2.197628 8.086702 4.227941 3.986217 1.096118 3.469125 8.346296 2.185767 10.346459 11.805237 6.298464 6.653676 6.166682 6.785942 8.670493 8.704234 5.081192 2.883303 5.082682 0.000000 7.245471 4.918514 5.272291 5.440950 4.787241 5.610986 3.430465 3.895088 6.502837 5.691274 2.170986 3.453445 1.095867 6.024953 2.181693 7.396783 8.916149 5.166205 6.504169 4.733199 6.304097 7.377093 7.033895 6.773987 6.028270 2.514046 4.358813 0.000000 9.309337 7.037374 4.699779 6.515460 5.351819 6.915122 3.926077 3.409750 8.137749 5.681733 3.453925 2.169495 2.184804 7.994987 1.096083 9.650972 11.168706 6.513093 7.439702 6.147058 7.336330 8.921338 8.692186 6.722362 5.077961 4.360471 2.510935 2.497478 0.000000 2.121763 2.705609 9.116926 5.790339 6.929565 5.205742 7.054285 8.485757 4.105761 8.281533 6.325758 9.208596 7.242416 2.715279 8.635504 1.105187 2.201074 5.123370 6.325702 5.093483 6.113225 4.547367 4.245292 8.820669 10.130878 5.234865 10.303394 7.032548 9.388893 0.000000 2.121403 2.679514 8.562585 5.206604 6.374367 5.103776 6.618668 8.030664 4.121052 7.672461 6.039902 8.836369 7.051087 2.707027 8.382834 1.105019 2.201468 4.328084 5.604451 5.206734 6.107252 4.284398 4.668526 8.153077 9.555850 5.007588 9.911652 6.969885 9.194352 1.788740 0.000000 3.398836 4.884086 10.996013 7.458266 8.751500 7.106593 9.080135 10.509091 5.801078 10.021364 8.486026 11.325245 9.457786 4.589328 10.827674 2.165699 1.105306 6.700686 7.706578 7.267212 7.963766 5.793981 5.985151 10.401225 11.987657 7.419902 12.408851 9.274003 11.602542 2.550707 2.552120 0.000000 2.679311 4.655077 10.198128 6.519956 7.930114 6.275725 8.522388 9.924966 4.905972 9.081701 8.201489 10.913730 9.353625 4.001279 10.635131 2.178435 1.103420 5.855769 6.543039 6.693382 7.038890 4.596589 5.193257 9.303128 11.150044 7.210930 11.965848 9.378749 11.522317 3.114802 2.549671 1.790997 0.000000 2.678260 4.669519 10.666748 6.993717 8.381804 6.357367 8.864103 10.295808 4.891370 9.600590 8.413652 11.216538 9.498295 4.005666 10.834929 2.178580 1.103428 6.464923 7.169143 6.604290 7.042260 4.840759 4.814268 9.892073 11.645526 7.370073 12.291575 9.425231 11.677779 2.550180 3.115104 1.790993 1.789425 0.000000 C14H17NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:17,16,13,15,6,4,11,12,9,10,5,7,8,14,3,2,1/CRV:3.3,4.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:34OO1NCC3CC3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s3s7;s6;s3s5;s7;s8;s11;s1s2s9;s12s13;s1;s16;s4;s4;s6;s6;s9;s9;s10;s3;s11;s12;s13;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0062941 0.1936597 0.1692567 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 47379 LenC2= 8105 LenP2D= 26270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 6.60D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 199 199 199 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -747.585647284005 -747.553097099264 0.032550184741 -747.796395114330 -0.243298015066 -747.572639110104 0.223756004227 -747.902999122208 -0.330360012105 -747.929897579088 -0.026898456880 -747.932633579314 -0.002736000226 -747.932851784847 -0.000218205533 -747.932868488898 -0.000016704050 -747.932871909013 -0.000003420116 -747.932883084483 -0.000011175469 -747.932883176853 -0.000000092370 -747.932883214489 -0.000000037636 -747.932883307537 -0.000000093048 -747.932883322701 -0.000000015164 -747.932883324047 -0.000000001346 -747.932883324074 -0.000000000028 -747.932883324090 -0.000000000015 -747.932883324 18 7.441880003603e+02 -3.988927913765e+03 1.373883296765e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078219. IVT= 146254 IEndB= 146254 NGot= 402653184 MDV= 183882426 LenX= 183882426 LenY= 183840369 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222942031. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.80D-15 1.00D-09 XBig12= 3.98D+02 1.04D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.80D-15 1.00D-09 XBig12= 1.21D+02 3.15D+00. 102 vectors produced by pass 2 Test12= 8.80D-15 1.00D-09 XBig12= 6.84D-01 7.16D-02. 102 vectors produced by pass 3 Test12= 8.80D-15 1.00D-09 XBig12= 2.16D-04 1.01D-03. 60 vectors produced by pass 4 Test12= 8.80D-15 1.00D-09 XBig12= 2.21D-08 1.29D-05. 8 vectors produced by pass 5 Test12= 8.80D-15 1.00D-09 XBig12= 8.69D-13 7.61D-08. 2 vectors produced by pass 6 Test12= 8.80D-15 1.00D-09 XBig12= 4.78D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 478 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.476 6.098 184.108 3.216 7.715 95.746 341.041 8.687 381.804 2.529 25.832 152.383 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1887.100S Mon Apr 9 21:44:25 2018 -18.80221 -18.75889 -14.03265 -10.02556 -9.95571 -9.92608 -9.92139 -9.91129 -9.89616 -9.89478 -9.89197 -9.89154 -9.88956 -9.88942 -9.88871 -9.88429 -9.88325 -1.00375 -0.92626 -0.88531 -0.74941 -0.73335 -0.71180 -0.69320 -0.65471 -0.64932 -0.62843 -0.58232 -0.55283 -0.54294 -0.52358 -0.49906 -0.49010 -0.47324 -0.44765 -0.43790 -0.42443 -0.41129 -0.40672 -0.40195 -0.38632 -0.37814 -0.36833 -0.36400 -0.35898 -0.35328 -0.34919 -0.34516 -0.33020 -0.31885 -0.30805 -0.30558 -0.30065 -0.29578 -0.28731 -0.28149 -0.27540 -0.25431 -0.22977 -0.22493 -0.18869 -0.16757 -0.04373 -0.03243 0.00126 0.03486 0.05375 0.05779 0.08384 0.09367 0.10402 0.11074 0.11635 0.12337 0.12563 0.13671 0.14206 0.14706 0.14950 0.15833 0.16150 0.16474 0.16756 0.17103 0.17520 0.18422 0.18826 0.18949 0.20066 0.20622 0.21324 0.22497 0.22952 0.23267 0.23411 0.25488 0.25943 0.26819 0.27067 0.27440 0.28217 0.28844 0.29305 0.29360 0.29906 0.31480 0.31798 0.33453 0.35369 0.35646 0.36108 0.36508 0.37107 0.37461 0.38130 0.39070 0.39585 0.40144 0.40882 0.41226 0.42208 0.43149 0.43650 0.43759 0.44042 0.45479 0.46595 0.47483 0.48079 0.49792 0.50528 0.52535 0.53600 0.54917 0.56766 0.58233 0.58694 0.59801 0.60271 0.62447 0.63541 0.65463 0.69637 0.70615 0.71574 0.73686 0.76801 0.78624 0.79383 0.81889 0.83708 0.84316 0.85368 0.87656 0.88015 0.90819 0.92813 0.93629 0.95286 0.96448 0.98552 1.00464 1.00597 1.04914 1.05877 1.06472 1.07280 1.07847 1.09367 1.10293 1.12186 1.12570 1.15046 1.15539 1.20922 1.23567 1.25334 1.26508 1.28216 1.29420 1.35285 1.36170 1.44459 1.46493 1.49282 1.68199 1.73798 22.32100 22.40483 22.49058 22.52099 22.57651 22.58661 22.59573 22.61632 22.65698 22.67138 22.69277 22.70397 22.76131 22.81109 31.50618 41.51198 41.55332 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.266170 -0.253681 -0.409388 -0.559630 0.405356 -0.391439 0.104416 0.222878 -0.518790 -0.449454 -0.420925 -0.356809 -0.262774 0.258691 -0.216937 -0.228770 -0.672517 0.230713 0.202074 0.243428 0.216888 0.240309 0.252078 0.264943 0.300100 0.278034 0.222993 0.218944 0.217587 0.227671 0.228854 0.211760 0.229818 0.229753 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N C C C C C C C C C C C C C C -0.266170 -0.253681 -0.109288 -0.126843 0.405356 0.068876 0.104416 0.222878 -0.026404 -0.184511 -0.142891 -0.133816 -0.043830 0.258691 0.000651 0.227755 -0.001186 0.00000 -3.33447635e-01 -9.80031301e-01 -8.13921132e-02 2.08476132e+02 6.09757695e+00 1.84107561e+02 3.21583542e+00 7.71535130e+00 9.57458839e+01 -12.9346 -5.7086 -3.2829 -0.0003 0.0004 0.0007 16.9952 21.3853 41.9435 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.8091 21.0820 41.9408 57.8395 78.8451 90.7761 144.2147 148.8030 195.0722 218.2569 227.6603 237.4291 253.5030 303.6456 346.5981 373.5209 428.3070 452.2011 462.5944 489.1071 533.8811 547.3227 575.3716 582.5328 630.8870 639.5902 727.8337 744.2334 752.3746 769.1286 770.8444 793.7489 798.8427 816.0000 857.1143 860.7843 868.3054 887.5304 940.1391 981.3931 1000.5411 1012.0931 1019.9187 1035.1553 1059.1377 1082.7827 1091.9130 1111.6004 1120.6636 1133.5710 1135.8934 1164.9298 1174.8766 1197.3373 1235.1470 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